ArticleThe journal of physical chemistry. A2026
Hydrogen Adsorption on Transition-Metal-Decorated Graphene: Thermodynamic and AIMD Insights from DFT and Post-Hartree-Fock Methods.
Article in The journal of physical chemistry. A, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Hydrogen adsorption on transition-metal-decorated graphene was investigated using a finite graphene nanoflake model combined with revPBE-D4 geometry optimizations and ωB97M-V single-point energies, complemented by PNO-CCSD(T) and DLPNO-CCSD(T) benchmarks for representative systems. Particular attention was paid to the role of spin-state effects and finite-size electronic structure, which are often neglected in periodic models. Electronic-structure analysis reveals size-dependent open-shell character in graphene nanoflakes ─one larger (G) and one smaller (G2)─where G exhibits robust, where G exhibits robust multiconfigurational singlet behavior and G2 a weaker, functional-dependent tendency. CASSCF/NEVPT2 calculations support this picture and corroborate the high-spin assignments of Sc-G and Y-G. Among the metals examined, Y, Nb, and Pd exhibit strong binding to graphene (-0.67 to -1.02 eV), whereas Sc, Zr, and Ni show moderate stabilization. Hydrogen adsorption is strongly system-dependent: the first H
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